MMsINC Database Search


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MMsINC code: MMs03262988

Type: Neutral
Formula: C₁₉H₃₁NO₃

SMILES:

Oc1cc(O)c(cc1CCCCCC)/C(=N\O)/CCCCCC

InChI:

InChI=1/C19H31NO3/c1-3-5-7-9-11-15-13-16(19(22)14-18(15)21)17(20-23)12-10-8-6-4-2/h13-14,21-23H,3-12H2,1-2H3/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5406 kcal/mol

Physical Properties
Molecular Weight: 321.461 g/mol	logS: -5.78769	SlogP: 5.36927	Reactive groups: 0

Topological Properties
Globularity: 0.0603146	Sterimol/B1: 2.24456	Sterimol/B2: 4.18361	Sterimol/B3: 4.19408
Sterimol/B4: 9.76107	Sterimol/L: 15.2141

Surface and Volume Properties
Accessible surface: 672.453	Positive charged surface: 502.057	Negative charged surface: 170.396	Volume: 346.875
Hydrophobic surface: 485.815	Hydrophilic surface: 186.638

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.